[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate

C17H20N2O5 — CID 8739113

IUPAC[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@H](C)C(=O)NC(=O)NC(C)C)oc2ccccc12
InChIInChI=1S/C17H20N2O5/c1-9(2)18-17(22)19-15(20)11(4)23-16(21)14-10(3)12-7-5-6-8-13(12)24-14/h5-9,11H,1-4H3,(H2,18,19,20,22)/t11-/m1/s1
InChIKeyIVBGLYGCYKDJFQ-LLVKDONJSA-N
MW332.36 g/mol
LogP2.52
Rot. Bonds4

About [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate

[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8739113) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID8739113
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@H](C)C(=O)NC(=O)NC(C)C)oc2ccccc12
InChIInChI=1S/C17H20N2O5/c1-9(2)18-17(22)19-15(20)11(4)23-16(21)14-10(3)12-7-5-6-8-13(12)24-14/h5-9,11H,1-4H3,(H2,18,19,20,22)/t11-/m1/s1
InChIKeyIVBGLYGCYKDJFQ-LLVKDONJSA-N
XLogP2.52
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739108
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8951242
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 42969499
[(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624918
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292203
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292218
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739005
(1-oxo-1-phenylpropan-2-yl) 3-methyl-1-benzofuran-2-carboxylate
CID 16577444
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239318
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624963
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292207
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292197

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate (CID 8739113) is [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)O[C@H](C)C(=O)NC(=O)NC(C)C)oc2ccccc12.
What is the InChIKey of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is IVBGLYGCYKDJFQ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-9(2)18-17(22)19-15(20)11(4)23-16(21)14-10(3)12-7-5-6-8-13(12)24-14/h5-9,11H,1-4H3,(H2,18,19,20,22)/t11-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8739113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).